5-(1-ethyl-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 202060
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: c1(c(n(c(=S)[nH]c1=O)CC)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])CC
• InChI: InChI=1S/C18H21N3O5S/c1-4-21-17(23)12(16(22)19-18(21)27)13-11-9(5-6-20(13)2)7-10-14(15(11)24-3)26-8-25-10/h7,13,23H,4-6,8H2,1-3H3,(H,19,22,27)
• InChIKey: FALYYNBPSNPBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 5-(1-ethyl-6-oxido-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164257970
• PubChem CID: 3719239

CALCULATED PROPERTIES

• Acid pKa: 7.3416386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6807209
• LogD (pH = 7.4): 1.0183976
• Log P: 1.1613349
• Molar Refractivity: 134.1323 cm^3
• Polarizability: 39.567303 Å^3
• Polar Surface Area: 87.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds